3-bromo-2-chloro-6-(4-hydroxy-4-methylcyclohexyl)benzenesulfonamide

C13H17BrClNO3S — CID 153410008

IUPAC3-bromo-2-chloro-6-(4-hydroxy-4-methylcyclohexyl)benzenesulfonamide
SMILESCC1(O)CCC(c2ccc(Br)c(Cl)c2S(N)(=O)=O)CC1
InChIInChI=1S/C13H17BrClNO3S/c1-13(17)6-4-8(5-7-13)9-2-3-10(14)11(15)12(9)20(16,18)19/h2-3,8,17H,4-7H2,1H3,(H2,16,18,19)
InChIKeyPIDNMMNCNFHSGM-UHFFFAOYSA-N
MW382.71 g/mol
LogP3.16
Rot. Bonds2

About 3-bromo-2-chloro-6-(4-hydroxy-4-methylcyclohexyl)benzenesulfonamide

3-bromo-2-chloro-6-(4-hydroxy-4-methylcyclohexyl)benzenesulfonamide (PubChem CID 153410008) has the molecular formula C13H17BrClNO3S and a molecular weight of 382.71 g/mol. Its IUPAC name is 3-bromo-2-chloro-6-(4-hydroxy-4-methylcyclohexyl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-2-chloro-6-(4-hydroxy-4-methylcyclohexyl)benzenesulfonamide
PubChem CID153410008
Molecular FormulaC13H17BrClNO3S
Molecular Weight382.71 g/mol
Exact Mass380.98
IUPAC Name3-bromo-2-chloro-6-(4-hydroxy-4-methylcyclohexyl)benzenesulfonamide
SMILESCC1(O)CCC(c2ccc(Br)c(Cl)c2S(N)(=O)=O)CC1
InChIInChI=1S/C13H17BrClNO3S/c1-13(17)6-4-8(5-7-13)9-2-3-10(14)11(15)12(9)20(16,18)19/h2-3,8,17H,4-7H2,1H3,(H2,16,18,19)
InChIKeyPIDNMMNCNFHSGM-UHFFFAOYSA-N
XLogP3.16
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.71
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-Bromo-2-chloro-6-(4,4-dimethylcyclohexyl)benzenesulfonamide
CID 153409995
3-bromo-2-chloro-6-[(1R,2S)-2-hydroxycyclopentyl]benzenesulfonamide
CID 153409997
3-Bromo-2-chloro-6-phenylbenzenesulfonamide
CID 153410000
3-Bromo-2-chloro-6-(2-hydroxyethyl)benzenesulfonamide
CID 153410010
3-bromo-2-chloro-6-[(1R,2R)-2-hydroxycyclopentyl]benzenesulfonamide
CID 153410017
3-bromo-2-chloro-6-[(1R,3S)-3-hydroxycyclopentyl]benzenesulfonamide
CID 153410023
3-Bromo-2-chloro-6-(3-hydroxycyclohexyl)benzenesulfonamide
CID 153410026

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-6-(4-hydroxy-4-methylcyclohexyl)benzenesulfonamide?
The IUPAC name of 3-bromo-2-chloro-6-(4-hydroxy-4-methylcyclohexyl)benzenesulfonamide (CID 153410008) is 3-bromo-2-chloro-6-(4-hydroxy-4-methylcyclohexyl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-2-chloro-6-(4-hydroxy-4-methylcyclohexyl)benzenesulfonamide?
The canonical SMILES for 3-bromo-2-chloro-6-(4-hydroxy-4-methylcyclohexyl)benzenesulfonamide is CC1(O)CCC(c2ccc(Br)c(Cl)c2S(N)(=O)=O)CC1.
What is the InChIKey of 3-bromo-2-chloro-6-(4-hydroxy-4-methylcyclohexyl)benzenesulfonamide?
The InChIKey is PIDNMMNCNFHSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO3S/c1-13(17)6-4-8(5-7-13)9-2-3-10(14)11(15)12(9)20(16,18)19/h2-3,8,17H,4-7H2,1H3,(H2,16,18,19).
What are the key properties of 3-bromo-2-chloro-6-(4-hydroxy-4-methylcyclohexyl)benzenesulfonamide?
3-bromo-2-chloro-6-(4-hydroxy-4-methylcyclohexyl)benzenesulfonamide has a molecular weight of 382.71 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-chloro-6-(4-hydroxy-4-methylcyclohexyl)benzenesulfonamide is sourced from PubChem (CID 153410008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).